qsar modeling of antimicrobial activity with some novel 1,2,4triazole derivatives, comparison with experimental study

our study performed upon an extended series of 28 compounds of 1,2,4-triazole derivativesthat demonstrate substantial in vitro antimicrobial activities by serial plate dilution method,using quantitative structure-activity relationship (qsar) methods that imply analysis ofcorrelations and multiple linear regression (mlr); a significant collection of moleculardescriptors was used e.g., edge adjacency indices, getaway , 3d-morse , burdeneigenvalues and constitutional descriptors. the obtained multi-parametric models when adifferent class of molecular descriptors was used led to three correlation coefficients closed to0.900, 0.896 and 0.901 respectively. results indicated this is no significant statisticaldifferences between calculated activities of these compounds with laboratory methods thus,the obtained models allowed us to predict antimicrobial activity of substituted 1,2,4-triazolederivatives .